The CP2K project : input section VWN

Section VWN

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%LINRES%EPR%PRINT%G_TENSOR%XC%XC_FUNCTIONAL%VWN.

Uses the VWN functional. This section can not be repeated and can not be optional.

This section cites following reference: [VOSKO1980]

Subsections

None

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
activates the functional
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
SCALE_C
scales the correlation part of the functional
This optional keyword expects a real. Default value: 1.0000000000000000E+00
FUNCTIONAL_TYPE
FUNCTIONAL_TYPE VWN5
Which version of the VWN functional should be used
This optional keyword expects a keyword. Default value: VWN5
valid keywords:
  • VWN5: This is the recommended (correct) version of the VWN functional
  • VWN3: This version is the default in Gaussian, but not recommended.Notice that it is also employed in Gaussian's default version of B3LYP


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